(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile

C20H31N — CID 145089415

IUPAC(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile
SMILESCC1=C(/C=C/C(=C/CCC#N)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C20H31N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h11-13H,7-10,14H2,1-6H3/b13-12+,17-11-
InChIKeyBVFJYDMOQWOFCQ-KWGGFUPYSA-N
MW285.48 g/mol
LogP6.35
Rot. Bonds4

About (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile

(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile (PubChem CID 145089415) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile.

Molecular Properties

Compound Name(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile
PubChem CID145089415
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile
SMILESCC1=C(/C=C/C(=C/CCC#N)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C20H31N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h11-13H,7-10,14H2,1-6H3/b13-12+,17-11-
InChIKeyBVFJYDMOQWOFCQ-KWGGFUPYSA-N
XLogP6.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile?
The IUPAC name of (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile (CID 145089415) is (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile.
What is the SMILES notation for (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile?
The canonical SMILES for (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile is CC1=C(/C=C/C(=C/CCC#N)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile?
The InChIKey is BVFJYDMOQWOFCQ-KWGGFUPYSA-N. The full InChI is InChI=1S/C20H31N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h11-13H,7-10,14H2,1-6H3/b13-12+,17-11-.
What are the key properties of (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile?
(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile has a molecular weight of 285.48 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile is sourced from PubChem (CID 145089415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).